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Ce2MgGa

Alexandria ALEX

Alex-ID: agm003628362 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ce2MgGa
Alex-ID
agm003628362
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
190.82
ų
Cell a
5.1156
Å
Cell b
6.5952
Å
Cell c
6.5952
Å
α angle
120.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MgGa
Ce
4.00 · 50.0%
Mg
2.00 · 25.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.2061
eV/atom
Corrected total energy
-34.6320
eV
Raw total energy
-34.6320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
16.5269
Total magnetisation
2.6817
μB

Additional Information

Prototype ID

ABC2_452_spg38

Decomposition

CeMgGa CeMg3 Ce2Ga

Computed at

2022-04-14 15:24:57.847980

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003628362).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm003628362
data_agm003628362
_cell_length_a     5.11562
_cell_length_b     6.59519
_cell_length_c     6.59519
_cell_angle_alpha  120.95309
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.82367
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.50000 0.16593 0.83407 1.00000
  Ce2 Ce 0.00000 0.34748 0.13951 1.00000
  Ce3 Ce 0.00000 0.86049 0.65252 1.00000
  Ce4 Ce 0.00000 0.79681 0.20319 1.00000
  Mg1 Mg 0.50000 0.65728 0.82592 1.00000
  Mg2 Mg 0.50000 0.17408 0.34272 1.00000
  Ga1 Ga 0.50000 0.64936 0.35064 1.00000
  Ga2 Ga 0.00000 0.34878 0.65122 1.00000
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